BioLiP

PDB

BioLiP

PDB CCD ID:

HMQ

Number of entries in BioLiP:

Chemical formula:

C8 H8 O6

InChI:

InChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1

InChIKey:

WRLJTDRVSAMRQB-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OO[C]1(O)C=CC(=O)C=C1CC(O)=O
CACTVS 3.385	OO[C@]1(O)C=CC(=O)C=C1CC(O)=O
OpenEye OEToolkits 1.9.2	C1=C[C@@](C(=CC1=O)CC(=O)O)(O)OO
OpenEye OEToolkits 1.9.2	C1=CC(C(=CC1=O)CC(=O)O)(O)OO
ACDLabs 12.01	O=C(O)CC1=CC(=O)C=CC1(O)OO

Name:

2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

ZINC:

ZINC000095921373

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).